2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 474358
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C23H35N5O/c1-19-4-5-23(28-10-3-9-24-28)20(16-19)17-26-13-14-27(22(18-26)8-15-29)21-6-11-25(2)12-7-21/h3-5,9-10,16,21-22,29H,6-8,11-15,17-18H2,1-2H3
• InChIKey: GVSGYPOWMDRFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0096836
• LogD (pH = 7.4): -0.8190167
• Log P: 1.817433
• 摩尔折射率: 120.3327 cm^3
• 极化性: 46.873577 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.53
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6